dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate

C16H12Cl2O5 — CID 24780934

IUPACdimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)OC
InChIInChI=1S/C16H12Cl2O5/c1-21-15(19)12(16(20)22-2)8-10-4-6-14(23-10)11-5-3-9(17)7-13(11)18/h3-8H,1-2H3
InChIKeyIEGFVYYPWUYXJY-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate

dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate (PubChem CID 24780934) has the molecular formula C16H12Cl2O5 and a molecular weight of 355.17 g/mol. Its IUPAC name is dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
PubChem CID24780934
Molecular FormulaC16H12Cl2O5
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Namedimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)OC
InChIInChI=1S/C16H12Cl2O5/c1-21-15(19)12(16(20)22-2)8-10-4-6-14(23-10)11-5-3-9(17)7-13(11)18/h3-8H,1-2H3
InChIKeyIEGFVYYPWUYXJY-UHFFFAOYSA-N
XLogP3.98
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 22299441
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839856
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 7430807
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658298
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 11514393
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 5014101
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 6247958

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate (CID 24780934) is dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The InChIKey is IEGFVYYPWUYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O5/c1-21-15(19)12(16(20)22-2)8-10-4-6-14(23-10)11-5-3-9(17)7-13(11)18/h3-8H,1-2H3.
What are the key properties of dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate has a molecular weight of 355.17 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 24780934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).